Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2S3 + KC2N3 + C |
Band Gap4.118 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 229.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 212.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 312.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 208.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 275.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 208.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 148.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 266.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 137.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 312.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 208.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 321.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.4 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 208.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 266.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 229.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 297.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 208.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 260.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 208.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 275.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 223.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 223.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 312.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 208.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 208.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 275.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 312.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 156.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 297.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 208.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 260.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 210.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 297.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 183.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 275.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 208.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 183.7 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 208.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 208.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 229.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 212.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 104.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 208.2 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 262.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 156.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 1> | 262.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 137.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHF2 (mp-23846) | 0.4932 | 0.000 | 3 |
U(HO2)2 (mp-626864) | 0.5758 | 0.074 | 3 |
CsHF2 (mp-24668) | 0.5963 | 0.000 | 3 |
RbHF2 (mp-29764) | 0.5266 | 0.000 | 3 |
RbHF2 (mp-677103) | 0.4560 | 0.002 | 3 |
PbC2(SN)2 (mp-20605) | 0.4520 | 0.139 | 4 |
EuC2(SN)2 (mp-22175) | 0.4742 | 0.073 | 4 |
SrC2(SN)2 (mp-10927) | 0.4765 | 0.032 | 4 |
BaC2(SN)2 (mp-10928) | 0.4618 | 0.016 | 4 |
CaC2(SN)2 (mp-11009) | 0.5133 | 0.084 | 4 |
NaN3 (mp-634410) | 0.5264 | 0.270 | 2 |
HgCl2 (mp-22855) | 0.5455 | 0.000 | 2 |
RbN3 (mp-743) | 0.5225 | 0.000 | 2 |
TlN3 (mp-870) | 0.5158 | 0.041 | 2 |
KN3 (mp-827) | 0.5016 | 0.000 | 2 |
PbCSNCl (mp-672333) | 0.7270 | 0.101 | 5 |
RbBiC4(SN)4 (mp-647987) | 0.6052 | 0.156 | 5 |
HPbCSNO (mp-643306) | 0.7345 | 0.203 | 6 |
Fe2TeWC10SeO10 (mp-624009) | 0.7370 | 0.628 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv C S N |
Final Energy/Atom-6.1311 eV |
Corrected Energy-100.7516 eV
-100.7516 eV = -98.0977 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)